Package org.openscience.cdk.qsar.descriptors.molecular

Class WeightDescriptor

  • All Implemented Interfaces:
    IDescriptor, IMolecularDescriptor
    public class WeightDescriptor
extends AbstractMolecularDescriptor
implements IMolecularDescriptor
    IDescriptor based on the weight of atoms of a certain element type. If the wild-card symbol * is specified, the returned value is the molecular weight. If an invalid element symbol is specified, the return value is 0 and no exception is thrown

    Parameters for this descriptor:
    Name Default Description
    elementSymbol * If *, returns the molecular weight, otherwise the weight for the given element
    Returns a single value named wX where X is the chemical symbol or MW if * is specified as a parameter.
    Author:
    mfe4
    Dictionary pointer(s):
    weight in the QSAR.sf.net Descriptors Dictionary [qsar-descriptors:weight]
    Source code:
    main
    Belongs to CDK module:
    qsarmolecular
    Created on:
    2004-11-13

    • Constructor Detail

      • WeightDescriptor

        public WeightDescriptor()
        Constructor for the WeightDescriptor object.

    • Method Detail

      • getSpecification

        public DescriptorSpecification getSpecification()
        Returns a Map which specifies which descriptor is implemented by this class. These fields are used in the map:
        • Specification-Reference: refers to an entry in a unique dictionary
        • Implementation-Title: anything
        • Implementation-Identifier: a unique identifier for this version of this class
        • Implementation-Vendor: CDK, JOELib, or anything else
        Specified by:
        getSpecification in interface IDescriptor
        Returns:
        An object containing the descriptor specification

      • setParameters

        public void setParameters​(Object[] params)
                   throws CDKException
        Sets the parameters attribute of the WeightDescriptor object.
        Specified by:
        setParameters in interface IDescriptor
        Parameters:
        params - The new parameters value
        Throws:
        CDKException - if more than 1 parameter is specified or if the parameter is not of type String
        See Also:
        getParameters()

      • getDescriptorNames

        public String[] getDescriptorNames()
        Description copied from interface: IDescriptor
        Returns an array of names for each descriptor value calculated. Many descriptors return multiple values. In general it is useful for the descriptor to indicate the names for each value. In many cases, these names can be as simple as X1, X2, ..., XN where X is a prefix and 1, 2, ..., N are the indices. On the other hand it is also possible to return other arbitrary names, which should be documented in the Javadocs for the descriptor (e.g., the CPSA descriptor). Note that by default if a descriptor returns a single value (such as ALOGPDescriptor the return array will have a single element
        Specified by:
        getDescriptorNames in interface IDescriptor
        Returns:
        An array of descriptor names, equal in length to the number of descriptor calculated..

      • calculate

        public DescriptorValue calculate​(IAtomContainer container)
        Calculate the natural weight of specified elements type in the supplied IAtomContainer.
        Specified by:
        calculate in interface IMolecularDescriptor
        Parameters:
        container - The AtomContainer for which this descriptor is to be calculated. If 'H' is specified as the element symbol make sure that the AtomContainer has hydrogens.
        Returns:
        The total natural weight of atoms of the specified element type

      • getDescriptorResultType

        public IDescriptorResult getDescriptorResultType()
        Returns the specific type of the DescriptorResult object. The return value from this method really indicates what type of result will be obtained from the DescriptorValue object. Note that the same result can be achieved by interrogating the DescriptorValue object; this method allows you to do the same thing, without actually calculating the descriptor.
        Specified by:
        getDescriptorResultType in interface IMolecularDescriptor
        Returns:
        an object that implements the IDescriptorResult interface indicating the actual type of values returned by the descriptor in the DescriptorValue object

      • getParameterNames

        public String[] getParameterNames()
        Gets the parameterNames attribute of the WeightDescriptor object.
        Specified by:
        getParameterNames in interface IDescriptor
        Returns:
        The parameterNames value

      • getParameterType

        public Object getParameterType​(String name)
        Gets the parameterType attribute of the WeightDescriptor object.
        Specified by:
        getParameterType in interface IDescriptor
        Parameters:
        name - Description of the Parameter
        Returns:
        An Object whose class is that of the parameter requested

      • initialise

        public void initialise​(IChemObjectBuilder builder)
        Default implementation of initialise allows optional override.
        Specified by:
        initialise in interface IDescriptor
        Parameters:
        builder - chem object build